USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -73:sc= 0.323 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.251 F(o=-3.2,f=-0.25) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -169:sc= -0.0245 (180deg=-0.16) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 70:sc= -0.157 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 113:sc= 0.409 USER MOD Single : A 46 ASN : amide:sc= 0.28 K(o=0.28,f=-6!) USER MOD Single : A 47 TYR OH : rot 10:sc= 1.46 USER MOD Single : A 52 LYS NZ :NH3+ -174:sc= 1.06 (180deg=0.744) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 8.217 0.919 -1.478 1.00 0.00 N ATOM 65 CA THR A 5 7.495 -0.280 -1.884 1.00 0.00 C ATOM 66 C THR A 5 8.344 -1.209 -2.756 1.00 0.00 C ATOM 67 O THR A 5 9.459 -0.867 -3.159 1.00 0.00 O ATOM 68 CB THR A 5 6.228 0.134 -2.628 1.00 0.00 C ATOM 69 OG1 THR A 5 6.548 0.891 -3.780 1.00 0.00 O ATOM 70 CG2 THR A 5 5.292 0.972 -1.783 1.00 0.00 C ATOM 0 HA THR A 5 7.241 -0.842 -0.986 1.00 0.00 H new ATOM 0 HB THR A 5 5.728 -0.798 -2.892 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.849 1.784 -3.511 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.410 1.234 -2.368 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.988 0.404 -0.904 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.803 1.882 -1.468 1.00 0.00 H new ATOM 78 N VAL A 6 7.797 -2.384 -3.042 1.00 0.00 N ATOM 79 CA VAL A 6 8.474 -3.372 -3.866 1.00 0.00 C ATOM 80 C VAL A 6 7.833 -3.431 -5.223 1.00 0.00 C ATOM 81 O VAL A 6 8.397 -3.066 -6.252 1.00 0.00 O ATOM 82 CB VAL A 6 8.409 -4.787 -3.245 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.597 -5.618 -3.679 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.313 -4.733 -1.728 1.00 0.00 C ATOM 0 H VAL A 6 6.877 -2.676 -2.711 1.00 0.00 H new ATOM 0 HA VAL A 6 9.517 -3.065 -3.938 1.00 0.00 H new ATOM 0 HB VAL A 6 7.501 -5.264 -3.613 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.531 -6.609 -3.231 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.599 -5.710 -4.765 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.518 -5.134 -3.354 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.269 -5.747 -1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.188 -4.223 -1.326 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.412 -4.191 -1.439 1.00 0.00 H new ATOM 94 N GLY A 7 6.645 -3.913 -5.154 1.00 0.00 N ATOM 95 CA GLY A 7 5.792 -4.093 -6.299 1.00 0.00 C ATOM 96 C GLY A 7 5.184 -2.800 -6.777 1.00 0.00 C ATOM 97 O GLY A 7 5.696 -1.716 -6.497 1.00 0.00 O ATOM 0 H GLY A 7 6.215 -4.206 -4.277 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.367 -4.541 -7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.996 -4.794 -6.048 1.00 0.00 H new ATOM 101 N GLY A 8 4.063 -2.913 -7.462 1.00 0.00 N ATOM 102 CA GLY A 8 3.368 -1.741 -7.931 1.00 0.00 C ATOM 103 C GLY A 8 4.040 -1.073 -9.104 1.00 0.00 C ATOM 104 O GLY A 8 4.534 -1.736 -10.013 1.00 0.00 O ATOM 0 H GLY A 8 3.620 -3.800 -7.703 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.353 -2.019 -8.214 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.286 -1.025 -7.113 1.00 0.00 H new ATOM 108 N ASN A 9 4.051 0.252 -9.073 1.00 0.00 N ATOM 109 CA ASN A 9 4.660 1.055 -10.129 1.00 0.00 C ATOM 110 C ASN A 9 4.948 2.465 -9.626 1.00 0.00 C ATOM 111 O ASN A 9 4.665 3.455 -10.307 1.00 0.00 O ATOM 112 CB ASN A 9 3.779 1.093 -11.400 1.00 0.00 C ATOM 113 CG ASN A 9 2.340 1.544 -11.185 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.005 1.916 -9.971 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.540 1.553 -12.120 1.00 0.00 N flip ATOM 0 H ASN A 9 3.640 0.801 -8.318 1.00 0.00 H new ATOM 0 HA ASN A 9 5.603 0.583 -10.403 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.246 1.759 -12.125 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.767 0.097 -11.843 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.838 1.257 -13.049 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.579 1.857 -11.966 1.00 0.00 H new ATOM 147 N ALA A 13 8.986 4.689 -4.378 1.00 0.00 N ATOM 148 CA ALA A 13 8.160 5.501 -3.493 1.00 0.00 C ATOM 149 C ALA A 13 7.673 4.678 -2.311 1.00 0.00 C ATOM 150 O ALA A 13 7.399 3.487 -2.448 1.00 0.00 O ATOM 151 CB ALA A 13 6.979 6.087 -4.251 1.00 0.00 C ATOM 0 HA ALA A 13 8.770 6.321 -3.115 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.375 6.690 -3.573 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.344 6.713 -5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.371 5.279 -4.658 1.00 0.00 H new ATOM 157 N PRO A 14 7.558 5.300 -1.126 1.00 0.00 N ATOM 158 CA PRO A 14 7.100 4.615 0.078 1.00 0.00 C ATOM 159 C PRO A 14 5.577 4.543 0.155 1.00 0.00 C ATOM 160 O PRO A 14 4.874 5.181 -0.634 1.00 0.00 O ATOM 161 CB PRO A 14 7.660 5.484 1.201 1.00 0.00 C ATOM 162 CG PRO A 14 7.723 6.864 0.630 1.00 0.00 C ATOM 163 CD PRO A 14 7.863 6.722 -0.868 1.00 0.00 C ATOM 0 HA PRO A 14 7.431 3.577 0.119 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.019 5.451 2.082 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.647 5.140 1.511 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.823 7.426 0.881 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.568 7.414 1.045 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.173 7.380 -1.397 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.868 6.981 -1.201 1.00 0.00 H new ATOM 171 N CYS A 15 5.071 3.776 1.111 1.00 0.00 N ATOM 172 CA CYS A 15 3.632 3.632 1.290 1.00 0.00 C ATOM 173 C CYS A 15 3.104 4.770 2.164 1.00 0.00 C ATOM 174 O CYS A 15 3.697 5.086 3.195 1.00 0.00 O ATOM 175 CB CYS A 15 3.304 2.295 1.966 1.00 0.00 C ATOM 176 SG CYS A 15 4.491 0.960 1.599 1.00 0.00 S ATOM 0 H CYS A 15 5.635 3.244 1.774 1.00 0.00 H new ATOM 0 HA CYS A 15 3.159 3.664 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.266 2.446 3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.309 1.977 1.654 1.00 0.00 H new ATOM 181 N VAL A 16 1.990 5.375 1.772 1.00 0.00 N ATOM 182 CA VAL A 16 1.409 6.458 2.553 1.00 0.00 C ATOM 183 C VAL A 16 0.297 5.920 3.450 1.00 0.00 C ATOM 184 O VAL A 16 -0.716 5.427 2.961 1.00 0.00 O ATOM 185 CB VAL A 16 0.846 7.577 1.649 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.236 8.700 2.472 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.925 8.129 0.730 1.00 0.00 C ATOM 0 H VAL A 16 1.475 5.136 0.925 1.00 0.00 H new ATOM 0 HA VAL A 16 2.204 6.884 3.165 1.00 0.00 H new ATOM 0 HB VAL A 16 0.059 7.135 1.038 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.151 9.471 1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.578 8.305 3.080 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.998 9.131 3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.503 8.915 0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.738 8.539 1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.309 7.329 0.097 1.00 0.00 H new ATOM 197 N PHE A 17 0.500 6.006 4.758 1.00 0.00 N ATOM 198 CA PHE A 17 -0.476 5.524 5.715 1.00 0.00 C ATOM 199 C PHE A 17 -1.076 6.670 6.515 1.00 0.00 C ATOM 200 O PHE A 17 -0.369 7.589 6.931 1.00 0.00 O ATOM 201 CB PHE A 17 0.165 4.525 6.667 1.00 0.00 C ATOM 202 CG PHE A 17 0.616 3.254 6.011 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.291 2.382 5.431 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.956 2.934 5.979 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.140 1.214 4.829 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.397 1.772 5.382 1.00 0.00 C ATOM 207 CZ PHE A 17 1.491 0.903 4.801 1.00 0.00 C ATOM 0 H PHE A 17 1.338 6.408 5.178 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.273 5.035 5.155 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.022 4.997 7.148 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.548 4.281 7.454 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.345 2.617 5.449 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.673 3.605 6.429 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.577 0.543 4.380 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.452 1.540 5.368 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.832 -0.007 4.331 1.00 0.00 H new ATOM 217 N PRO A 18 -2.395 6.616 6.741 1.00 0.00 N ATOM 218 CA PRO A 18 -3.229 5.528 6.248 1.00 0.00 C ATOM 219 C PRO A 18 -3.707 5.756 4.821 1.00 0.00 C ATOM 220 O PRO A 18 -4.151 6.849 4.472 1.00 0.00 O ATOM 221 CB PRO A 18 -4.412 5.534 7.211 1.00 0.00 C ATOM 222 CG PRO A 18 -4.518 6.946 7.707 1.00 0.00 C ATOM 223 CD PRO A 18 -3.174 7.613 7.492 1.00 0.00 C ATOM 0 HA PRO A 18 -2.687 4.583 6.214 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.329 5.225 6.709 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.250 4.840 8.035 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.301 7.482 7.170 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.788 6.961 8.763 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.275 8.543 6.933 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.696 7.861 8.440 1.00 0.00 H new ATOM 231 N PHE A 19 -3.650 4.719 4.007 1.00 0.00 N ATOM 232 CA PHE A 19 -4.116 4.831 2.632 1.00 0.00 C ATOM 233 C PHE A 19 -5.483 4.190 2.526 1.00 0.00 C ATOM 234 O PHE A 19 -5.726 3.143 3.104 1.00 0.00 O ATOM 235 CB PHE A 19 -3.121 4.217 1.634 1.00 0.00 C ATOM 236 CG PHE A 19 -3.016 2.712 1.659 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.932 1.919 0.977 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.990 2.090 2.350 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.823 0.545 0.990 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.883 0.712 2.367 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.799 -0.060 1.686 1.00 0.00 C ATOM 0 H PHE A 19 -3.291 3.800 4.266 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.191 5.886 2.368 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.405 4.527 0.628 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.134 4.635 1.829 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.739 2.385 0.431 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.265 2.688 2.882 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.541 -0.058 0.454 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.081 0.240 2.915 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.715 -1.137 1.698 1.00 0.00 H new ATOM 251 N THR A 20 -6.396 4.831 1.836 1.00 0.00 N ATOM 252 CA THR A 20 -7.738 4.289 1.746 1.00 0.00 C ATOM 253 C THR A 20 -7.974 3.521 0.452 1.00 0.00 C ATOM 254 O THR A 20 -7.856 4.062 -0.649 1.00 0.00 O ATOM 255 CB THR A 20 -8.757 5.418 1.898 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.566 6.094 3.130 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.197 4.953 1.852 1.00 0.00 C ATOM 0 H THR A 20 -6.244 5.708 1.338 1.00 0.00 H new ATOM 0 HA THR A 20 -7.860 3.572 2.558 1.00 0.00 H new ATOM 0 HB THR A 20 -8.584 6.075 1.045 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.224 6.815 3.213 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.860 5.811 1.966 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.392 4.468 0.895 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.377 4.245 2.661 1.00 0.00 H new ATOM 265 N PHE A 21 -8.347 2.261 0.621 1.00 0.00 N ATOM 266 CA PHE A 21 -8.668 1.381 -0.486 1.00 0.00 C ATOM 267 C PHE A 21 -10.081 0.867 -0.258 1.00 0.00 C ATOM 268 O PHE A 21 -10.457 0.647 0.885 1.00 0.00 O ATOM 269 CB PHE A 21 -7.700 0.204 -0.548 1.00 0.00 C ATOM 270 CG PHE A 21 -7.668 -0.501 -1.875 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.278 0.033 -3.004 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.034 -1.720 -1.990 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.246 -0.642 -4.208 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.996 -2.395 -3.192 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.603 -1.859 -4.304 1.00 0.00 C ATOM 0 H PHE A 21 -8.435 1.821 1.537 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.589 1.924 -1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.697 0.561 -0.315 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.970 -0.515 0.226 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.782 0.986 -2.939 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.558 -2.154 -1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.726 -0.216 -5.077 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.489 -3.346 -3.260 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.576 -2.387 -5.246 1.00 0.00 H new ATOM 285 N LEU A 22 -10.824 0.629 -1.333 1.00 0.00 N ATOM 286 CA LEU A 22 -12.172 0.109 -1.292 1.00 0.00 C ATOM 287 C LEU A 22 -13.007 0.650 -0.120 1.00 0.00 C ATOM 288 O LEU A 22 -13.831 -0.069 0.456 1.00 0.00 O ATOM 289 CB LEU A 22 -12.048 -1.389 -1.258 1.00 0.00 C ATOM 290 CG LEU A 22 -11.366 -2.018 -2.476 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.293 -1.077 -3.668 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.026 -2.578 -2.081 1.00 0.00 C ATOM 0 H LEU A 22 -10.489 0.800 -2.281 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.722 0.440 -2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.491 -1.671 -0.365 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.045 -1.817 -1.159 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.986 -2.845 -2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.799 -1.580 -4.499 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.301 -0.788 -3.966 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.726 -0.187 -3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.547 -3.024 -2.953 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.398 -1.777 -1.691 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.162 -3.339 -1.313 1.00 0.00 H new ATOM 304 N GLY A 23 -12.806 1.926 0.206 1.00 0.00 N ATOM 305 CA GLY A 23 -13.558 2.562 1.277 1.00 0.00 C ATOM 306 C GLY A 23 -12.972 2.382 2.676 1.00 0.00 C ATOM 307 O GLY A 23 -13.545 2.881 3.642 1.00 0.00 O ATOM 0 H GLY A 23 -12.131 2.535 -0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.631 3.629 1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.574 2.166 1.272 1.00 0.00 H new ATOM 311 N ASN A 24 -11.863 1.662 2.814 1.00 0.00 N ATOM 312 CA ASN A 24 -11.273 1.429 4.125 1.00 0.00 C ATOM 313 C ASN A 24 -9.932 2.131 4.279 1.00 0.00 C ATOM 314 O ASN A 24 -9.163 2.208 3.331 1.00 0.00 O ATOM 315 CB ASN A 24 -11.058 -0.068 4.316 1.00 0.00 C ATOM 316 CG ASN A 24 -12.344 -0.845 4.216 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.227 -0.721 5.069 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.469 -1.627 3.156 1.00 0.00 N ATOM 0 H ASN A 24 -11.358 1.233 2.038 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.958 1.829 4.872 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.357 -0.431 3.565 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.603 -0.246 5.290 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.326 -2.162 3.015 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.709 -1.694 2.479 1.00 0.00 H new ATOM 325 N LYS A 25 -9.642 2.624 5.475 1.00 0.00 N ATOM 326 CA LYS A 25 -8.393 3.271 5.748 1.00 0.00 C ATOM 327 C LYS A 25 -7.372 2.209 6.166 1.00 0.00 C ATOM 328 O LYS A 25 -7.597 1.477 7.129 1.00 0.00 O ATOM 329 CB LYS A 25 -8.628 4.260 6.862 1.00 0.00 C ATOM 330 CG LYS A 25 -9.937 5.014 6.699 1.00 0.00 C ATOM 331 CD LYS A 25 -10.191 5.960 7.846 1.00 0.00 C ATOM 332 CE LYS A 25 -10.345 5.227 9.168 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.520 4.309 9.167 1.00 0.00 N ATOM 0 H LYS A 25 -10.274 2.580 6.274 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.008 3.793 4.872 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.631 3.734 7.817 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.803 4.972 6.893 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.919 5.574 5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.759 4.302 6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.367 6.670 7.919 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.093 6.538 7.645 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.440 4.656 9.373 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.453 5.953 9.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.699 3.973 10.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.357 4.817 8.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.325 3.496 8.549 1.00 0.00 H new ATOM 347 N TYR A 26 -6.280 2.096 5.424 1.00 0.00 N ATOM 348 CA TYR A 26 -5.267 1.092 5.706 1.00 0.00 C ATOM 349 C TYR A 26 -4.071 1.699 6.406 1.00 0.00 C ATOM 350 O TYR A 26 -3.360 2.543 5.857 1.00 0.00 O ATOM 351 CB TYR A 26 -4.840 0.395 4.417 1.00 0.00 C ATOM 352 CG TYR A 26 -5.970 -0.339 3.722 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.012 0.344 3.111 1.00 0.00 C ATOM 354 CD2 TYR A 26 -6.004 -1.719 3.689 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.046 -0.328 2.501 1.00 0.00 C ATOM 356 CE2 TYR A 26 -7.032 -2.398 3.071 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.052 -1.700 2.479 1.00 0.00 C ATOM 358 OH TYR A 26 -9.085 -2.375 1.869 1.00 0.00 O ATOM 0 H TYR A 26 -6.073 2.689 4.620 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.702 0.352 6.377 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.424 1.136 3.734 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.043 -0.313 4.643 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.011 1.424 3.114 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.208 -2.278 4.158 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.852 0.224 2.040 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.034 -3.478 3.053 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.934 -3.340 1.943 1.00 0.00 H new ATOM 368 N GLU A 27 -3.866 1.243 7.623 1.00 0.00 N ATOM 369 CA GLU A 27 -2.772 1.697 8.463 1.00 0.00 C ATOM 370 C GLU A 27 -1.539 0.840 8.244 1.00 0.00 C ATOM 371 O GLU A 27 -0.408 1.276 8.473 1.00 0.00 O ATOM 372 CB GLU A 27 -3.196 1.622 9.924 1.00 0.00 C ATOM 373 CG GLU A 27 -4.213 2.668 10.342 1.00 0.00 C ATOM 374 CD GLU A 27 -4.667 2.480 11.769 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.393 1.503 12.034 1.00 0.00 O ATOM 376 OE2 GLU A 27 -4.272 3.288 12.630 1.00 0.00 O ATOM 0 H GLU A 27 -4.459 0.540 8.064 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.528 2.726 8.200 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.611 0.633 10.118 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.310 1.724 10.551 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.779 3.661 10.228 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.076 2.620 9.678 1.00 0.00 H new ATOM 383 N SER A 28 -1.763 -0.370 7.788 1.00 0.00 N ATOM 384 CA SER A 28 -0.693 -1.288 7.510 1.00 0.00 C ATOM 385 C SER A 28 -0.842 -1.776 6.086 1.00 0.00 C ATOM 386 O SER A 28 -1.745 -1.331 5.375 1.00 0.00 O ATOM 387 CB SER A 28 -0.728 -2.457 8.490 1.00 0.00 C ATOM 388 OG SER A 28 -2.027 -3.027 8.585 1.00 0.00 O ATOM 0 H SER A 28 -2.694 -0.742 7.600 1.00 0.00 H new ATOM 0 HA SER A 28 0.269 -0.788 7.627 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.018 -3.220 8.171 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.408 -2.116 9.474 1.00 0.00 H new ATOM 0 HG SER A 28 -2.011 -3.773 9.220 1.00 0.00 H new ATOM 394 N CYS A 29 0.016 -2.684 5.662 1.00 0.00 N ATOM 395 CA CYS A 29 -0.083 -3.203 4.319 1.00 0.00 C ATOM 396 C CYS A 29 -1.380 -3.980 4.159 1.00 0.00 C ATOM 397 O CYS A 29 -2.045 -4.331 5.135 1.00 0.00 O ATOM 398 CB CYS A 29 1.111 -4.084 3.980 1.00 0.00 C ATOM 399 SG CYS A 29 2.706 -3.202 4.030 1.00 0.00 S ATOM 0 H CYS A 29 0.777 -3.070 6.221 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.083 -2.362 3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.145 -4.920 4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.970 -4.506 2.985 1.00 0.00 H new ATOM 404 N THR A 30 -1.732 -4.232 2.926 1.00 0.00 N ATOM 405 CA THR A 30 -2.949 -4.949 2.621 1.00 0.00 C ATOM 406 C THR A 30 -2.714 -5.922 1.484 1.00 0.00 C ATOM 407 O THR A 30 -1.681 -5.896 0.821 1.00 0.00 O ATOM 408 CB THR A 30 -4.071 -3.975 2.227 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.285 -4.677 2.041 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.777 -3.213 0.950 1.00 0.00 C ATOM 0 H THR A 30 -1.191 -3.950 2.109 1.00 0.00 H new ATOM 0 HA THR A 30 -3.249 -5.496 3.515 1.00 0.00 H new ATOM 0 HB THR A 30 -4.146 -3.259 3.046 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.614 -4.997 2.907 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.607 -2.543 0.727 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.864 -2.631 1.076 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.648 -3.917 0.128 1.00 0.00 H new ATOM 418 N SER A 31 -3.704 -6.744 1.243 1.00 0.00 N ATOM 419 CA SER A 31 -3.669 -7.703 0.170 1.00 0.00 C ATOM 420 C SER A 31 -4.918 -7.497 -0.681 1.00 0.00 C ATOM 421 O SER A 31 -5.349 -8.373 -1.435 1.00 0.00 O ATOM 422 CB SER A 31 -3.569 -9.113 0.749 1.00 0.00 C ATOM 423 OG SER A 31 -4.485 -9.296 1.820 1.00 0.00 O ATOM 0 H SER A 31 -4.564 -6.766 1.791 1.00 0.00 H new ATOM 0 HA SER A 31 -2.795 -7.566 -0.467 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.770 -9.845 -0.033 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.553 -9.293 1.101 1.00 0.00 H new ATOM 0 HG SER A 31 -4.401 -10.207 2.170 1.00 0.00 H new ATOM 429 N ALA A 32 -5.483 -6.296 -0.517 1.00 0.00 N ATOM 430 CA ALA A 32 -6.694 -5.869 -1.212 1.00 0.00 C ATOM 431 C ALA A 32 -6.468 -5.712 -2.703 1.00 0.00 C ATOM 432 O ALA A 32 -5.449 -5.181 -3.134 1.00 0.00 O ATOM 433 CB ALA A 32 -7.192 -4.539 -0.625 1.00 0.00 C ATOM 0 H ALA A 32 -5.104 -5.587 0.111 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.445 -6.646 -1.068 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.096 -4.226 -1.148 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.412 -4.669 0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.422 -3.777 -0.745 1.00 0.00 H new ATOM 439 N GLY A 33 -7.439 -6.165 -3.482 1.00 0.00 N ATOM 440 CA GLY A 33 -7.353 -6.057 -4.926 1.00 0.00 C ATOM 441 C GLY A 33 -6.408 -7.061 -5.542 1.00 0.00 C ATOM 442 O GLY A 33 -6.242 -7.092 -6.762 1.00 0.00 O ATOM 0 H GLY A 33 -8.291 -6.608 -3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.346 -6.193 -5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.027 -5.051 -5.190 1.00 0.00 H new ATOM 446 N ARG A 34 -5.774 -7.879 -4.712 1.00 0.00 N ATOM 447 CA ARG A 34 -4.842 -8.865 -5.217 1.00 0.00 C ATOM 448 C ARG A 34 -5.414 -10.265 -5.133 1.00 0.00 C ATOM 449 O ARG A 34 -5.884 -10.696 -4.078 1.00 0.00 O ATOM 450 CB ARG A 34 -3.529 -8.805 -4.450 1.00 0.00 C ATOM 451 CG ARG A 34 -2.966 -7.409 -4.310 1.00 0.00 C ATOM 452 CD ARG A 34 -1.451 -7.439 -4.322 1.00 0.00 C ATOM 453 NE ARG A 34 -0.931 -8.110 -5.513 1.00 0.00 N ATOM 454 CZ ARG A 34 -1.025 -7.616 -6.749 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.630 -6.460 -6.966 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.517 -8.290 -7.767 1.00 0.00 N ATOM 0 H ARG A 34 -5.889 -7.876 -3.699 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.659 -8.630 -6.265 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.680 -9.227 -3.456 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.795 -9.433 -4.955 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.329 -6.782 -5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.319 -6.961 -3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.067 -6.420 -4.282 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.090 -7.951 -3.430 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.468 -9.011 -5.391 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.029 -5.939 -6.185 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.697 -6.090 -7.914 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.055 -9.185 -7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.587 -7.915 -8.713 1.00 0.00 H new ATOM 500 N LYS A 38 0.804 -11.637 -2.759 1.00 0.00 N ATOM 501 CA LYS A 38 1.700 -10.604 -2.243 1.00 0.00 C ATOM 502 C LYS A 38 0.927 -9.465 -1.586 1.00 0.00 C ATOM 503 O LYS A 38 -0.060 -8.980 -2.135 1.00 0.00 O ATOM 504 CB LYS A 38 2.530 -10.014 -3.380 1.00 0.00 C ATOM 505 CG LYS A 38 3.013 -11.032 -4.393 1.00 0.00 C ATOM 506 CD LYS A 38 3.955 -12.046 -3.763 1.00 0.00 C ATOM 507 CE LYS A 38 4.556 -12.979 -4.806 1.00 0.00 C ATOM 508 NZ LYS A 38 5.416 -14.017 -4.186 1.00 0.00 N ATOM 0 HA LYS A 38 2.341 -11.079 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.935 -9.260 -3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.394 -9.503 -2.956 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.157 -11.550 -4.826 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.522 -10.520 -5.210 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.755 -11.523 -3.238 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.415 -12.631 -3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.755 -13.459 -5.369 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.143 -12.399 -5.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.807 -14.633 -4.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.195 -13.560 -3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.850 -14.587 -3.525 1.00 0.00 H new ATOM 522 N MET A 39 1.402 -9.007 -0.436 1.00 0.00 N ATOM 523 CA MET A 39 0.770 -7.896 0.238 1.00 0.00 C ATOM 524 C MET A 39 1.451 -6.613 -0.215 1.00 0.00 C ATOM 525 O MET A 39 2.647 -6.604 -0.502 1.00 0.00 O ATOM 526 CB MET A 39 0.846 -8.059 1.755 1.00 0.00 C ATOM 527 CG MET A 39 0.267 -9.377 2.258 1.00 0.00 C ATOM 528 SD MET A 39 0.219 -9.480 4.057 1.00 0.00 S ATOM 529 CE MET A 39 -0.461 -11.121 4.284 1.00 0.00 C ATOM 0 H MET A 39 2.218 -9.389 0.042 1.00 0.00 H new ATOM 0 HA MET A 39 -0.288 -7.859 -0.021 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.888 -7.987 2.068 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.313 -7.234 2.228 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.742 -9.498 1.865 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.862 -10.202 1.867 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.552 -11.333 5.349 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.445 -11.175 3.818 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.199 -11.855 3.823 1.00 0.00 H new ATOM 539 N TRP A 40 0.688 -5.544 -0.326 1.00 0.00 N ATOM 540 CA TRP A 40 1.224 -4.278 -0.798 1.00 0.00 C ATOM 541 C TRP A 40 0.787 -3.109 0.086 1.00 0.00 C ATOM 542 O TRP A 40 0.247 -3.298 1.173 1.00 0.00 O ATOM 543 CB TRP A 40 0.744 -4.030 -2.231 1.00 0.00 C ATOM 544 CG TRP A 40 -0.748 -3.980 -2.323 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.620 -5.015 -2.176 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.542 -2.815 -2.533 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.906 -4.564 -2.297 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.884 -3.219 -2.516 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.251 -1.471 -2.741 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.924 -2.326 -2.694 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.289 -0.582 -2.919 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.613 -1.014 -2.891 1.00 0.00 C ATOM 0 H TRP A 40 -0.306 -5.524 -0.096 1.00 0.00 H new ATOM 0 HA TRP A 40 2.312 -4.340 -0.761 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.161 -3.091 -2.595 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.121 -4.820 -2.881 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.338 -6.041 -1.991 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.745 -5.141 -2.234 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.227 -1.129 -2.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.952 -2.658 -2.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.073 0.463 -3.082 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.408 -0.296 -3.028 1.00 0.00 H new ATOM 563 N CYS A 41 1.019 -1.904 -0.414 1.00 0.00 N ATOM 564 CA CYS A 41 0.660 -0.666 0.268 1.00 0.00 C ATOM 565 C CYS A 41 0.564 0.450 -0.765 1.00 0.00 C ATOM 566 O CYS A 41 1.393 0.531 -1.669 1.00 0.00 O ATOM 567 CB CYS A 41 1.711 -0.320 1.325 1.00 0.00 C ATOM 568 SG CYS A 41 3.416 -0.527 0.725 1.00 0.00 S ATOM 0 H CYS A 41 1.468 -1.755 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.300 -0.787 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.568 0.711 1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.560 -0.952 2.200 1.00 0.00 H new ATOM 573 N ALA A 42 -0.442 1.306 -0.649 1.00 0.00 N ATOM 574 CA ALA A 42 -0.597 2.392 -1.604 1.00 0.00 C ATOM 575 C ALA A 42 0.479 3.433 -1.380 1.00 0.00 C ATOM 576 O ALA A 42 0.975 3.599 -0.264 1.00 0.00 O ATOM 577 CB ALA A 42 -1.971 3.023 -1.500 1.00 0.00 C ATOM 0 H ALA A 42 -1.151 1.271 0.083 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.494 1.981 -2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.056 3.831 -2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.733 2.271 -1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.113 3.421 -0.495 1.00 0.00 H new ATOM 583 N THR A 43 0.847 4.122 -2.438 1.00 0.00 N ATOM 584 CA THR A 43 1.875 5.135 -2.357 1.00 0.00 C ATOM 585 C THR A 43 1.256 6.525 -2.339 1.00 0.00 C ATOM 586 O THR A 43 1.933 7.536 -2.542 1.00 0.00 O ATOM 587 CB THR A 43 2.837 4.943 -3.523 1.00 0.00 C ATOM 588 OG1 THR A 43 2.146 5.004 -4.762 1.00 0.00 O ATOM 589 CG2 THR A 43 3.533 3.601 -3.453 1.00 0.00 C ATOM 0 H THR A 43 0.447 3.998 -3.368 1.00 0.00 H new ATOM 0 HA THR A 43 2.434 5.035 -1.427 1.00 0.00 H new ATOM 0 HB THR A 43 3.572 5.745 -3.455 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.782 4.880 -5.498 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.211 3.498 -4.300 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.099 3.533 -2.524 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.790 2.804 -3.484 1.00 0.00 H new ATOM 597 N THR A 44 -0.043 6.556 -2.069 1.00 0.00 N ATOM 598 CA THR A 44 -0.797 7.791 -1.984 1.00 0.00 C ATOM 599 C THR A 44 -1.757 7.716 -0.800 1.00 0.00 C ATOM 600 O THR A 44 -2.118 6.622 -0.364 1.00 0.00 O ATOM 601 CB THR A 44 -1.560 8.042 -3.290 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.367 6.923 -3.635 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.652 8.330 -4.466 1.00 0.00 C ATOM 0 H THR A 44 -0.602 5.719 -1.903 1.00 0.00 H new ATOM 0 HA THR A 44 -0.111 8.625 -1.832 1.00 0.00 H new ATOM 0 HB THR A 44 -2.173 8.922 -3.096 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.313 7.166 -3.559 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.255 8.498 -5.358 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.057 9.219 -4.257 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.011 7.480 -4.631 1.00 0.00 H new ATOM 611 N ALA A 45 -2.163 8.875 -0.274 1.00 0.00 N ATOM 612 CA ALA A 45 -3.079 8.919 0.866 1.00 0.00 C ATOM 613 C ALA A 45 -4.415 8.267 0.518 1.00 0.00 C ATOM 614 O ALA A 45 -5.038 7.610 1.353 1.00 0.00 O ATOM 615 CB ALA A 45 -3.295 10.351 1.330 1.00 0.00 C ATOM 0 H ALA A 45 -1.873 9.790 -0.618 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.625 8.356 1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.979 10.359 2.178 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.341 10.784 1.629 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.720 10.937 0.515 1.00 0.00 H new ATOM 621 N ASN A 46 -4.834 8.430 -0.723 1.00 0.00 N ATOM 622 CA ASN A 46 -6.067 7.838 -1.199 1.00 0.00 C ATOM 623 C ASN A 46 -5.755 6.996 -2.421 1.00 0.00 C ATOM 624 O ASN A 46 -5.333 7.517 -3.456 1.00 0.00 O ATOM 625 CB ASN A 46 -7.101 8.911 -1.534 1.00 0.00 C ATOM 626 CG ASN A 46 -8.460 8.323 -1.837 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.648 7.627 -2.834 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.415 8.587 -0.962 1.00 0.00 N ATOM 0 H ASN A 46 -4.332 8.974 -1.425 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.495 7.212 -0.415 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.186 9.604 -0.697 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.758 9.488 -2.393 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.352 8.208 -1.100 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.215 9.169 -0.149 1.00 0.00 H new ATOM 635 N TYR A 47 -5.920 5.689 -2.287 1.00 0.00 N ATOM 636 CA TYR A 47 -5.616 4.774 -3.377 1.00 0.00 C ATOM 637 C TYR A 47 -6.741 4.712 -4.399 1.00 0.00 C ATOM 638 O TYR A 47 -6.484 4.527 -5.580 1.00 0.00 O ATOM 639 CB TYR A 47 -5.335 3.367 -2.855 1.00 0.00 C ATOM 640 CG TYR A 47 -4.829 2.436 -3.937 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.572 2.608 -4.497 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.617 1.401 -4.414 1.00 0.00 C ATOM 643 CE1 TYR A 47 -3.119 1.773 -5.497 1.00 0.00 C ATOM 644 CE2 TYR A 47 -5.165 0.560 -5.412 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.920 0.750 -5.950 1.00 0.00 C ATOM 646 OH TYR A 47 -3.476 -0.078 -6.952 1.00 0.00 O ATOM 0 H TYR A 47 -6.261 5.239 -1.438 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.723 5.164 -3.866 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.598 3.421 -2.053 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.247 2.955 -2.423 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.938 3.408 -4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.602 1.249 -3.998 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.138 1.922 -5.923 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.791 -0.245 -5.767 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.524 0.087 -7.114 1.00 0.00 H new ATOM 656 N ASP A 48 -7.984 4.848 -3.951 1.00 0.00 N ATOM 657 CA ASP A 48 -9.127 4.786 -4.862 1.00 0.00 C ATOM 658 C ASP A 48 -9.013 5.812 -5.987 1.00 0.00 C ATOM 659 O ASP A 48 -9.449 5.562 -7.110 1.00 0.00 O ATOM 660 CB ASP A 48 -10.439 5.001 -4.106 1.00 0.00 C ATOM 661 CG ASP A 48 -10.918 3.752 -3.404 1.00 0.00 C ATOM 662 OD1 ASP A 48 -11.086 2.721 -4.083 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.149 3.810 -2.180 1.00 0.00 O ATOM 0 H ASP A 48 -8.228 5.001 -2.972 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.125 3.790 -5.305 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.305 5.796 -3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.205 5.337 -4.804 1.00 0.00 H new ATOM 668 N ASP A 49 -8.441 6.968 -5.676 1.00 0.00 N ATOM 669 CA ASP A 49 -8.283 8.039 -6.654 1.00 0.00 C ATOM 670 C ASP A 49 -7.035 7.866 -7.520 1.00 0.00 C ATOM 671 O ASP A 49 -7.125 7.775 -8.745 1.00 0.00 O ATOM 672 CB ASP A 49 -8.195 9.386 -5.941 1.00 0.00 C ATOM 673 CG ASP A 49 -9.505 9.832 -5.338 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.535 9.182 -5.597 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.505 10.850 -4.619 1.00 0.00 O ATOM 0 H ASP A 49 -8.077 7.189 -4.749 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.156 7.999 -7.305 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.444 9.324 -5.154 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.853 10.142 -6.648 1.00 0.00 H new ATOM 680 N ASP A 50 -5.870 7.889 -6.877 1.00 0.00 N ATOM 681 CA ASP A 50 -4.582 7.800 -7.576 1.00 0.00 C ATOM 682 C ASP A 50 -4.243 6.411 -8.100 1.00 0.00 C ATOM 683 O ASP A 50 -3.532 6.294 -9.101 1.00 0.00 O ATOM 684 CB ASP A 50 -3.465 8.265 -6.653 1.00 0.00 C ATOM 685 CG ASP A 50 -3.312 9.762 -6.661 1.00 0.00 C ATOM 686 OD1 ASP A 50 -2.916 10.307 -7.711 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.595 10.398 -5.630 1.00 0.00 O ATOM 0 H ASP A 50 -5.788 7.969 -5.864 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.676 8.446 -8.449 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.670 7.927 -5.637 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.526 7.803 -6.959 1.00 0.00 H new ATOM 692 N ARG A 51 -4.733 5.376 -7.422 1.00 0.00 N ATOM 693 CA ARG A 51 -4.483 3.985 -7.799 1.00 0.00 C ATOM 694 C ARG A 51 -3.024 3.712 -8.137 1.00 0.00 C ATOM 695 O ARG A 51 -2.699 3.014 -9.100 1.00 0.00 O ATOM 696 CB ARG A 51 -5.425 3.576 -8.914 1.00 0.00 C ATOM 697 CG ARG A 51 -6.865 3.766 -8.491 1.00 0.00 C ATOM 698 CD ARG A 51 -7.681 2.506 -8.616 1.00 0.00 C ATOM 699 NE ARG A 51 -7.809 2.057 -9.996 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.658 1.108 -10.381 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.476 0.556 -9.494 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.716 0.743 -11.649 1.00 0.00 N ATOM 0 H ARG A 51 -5.317 5.478 -6.592 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.689 3.361 -6.929 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.221 4.169 -9.806 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.253 2.533 -9.179 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.893 4.110 -7.457 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.318 4.549 -9.100 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.218 1.717 -8.023 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.674 2.677 -8.200 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.217 2.493 -10.703 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.453 0.860 -8.521 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.128 -0.172 -9.786 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.109 1.189 -12.336 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.368 0.015 -11.941 1.00 0.00 H new ATOM 716 N LYS A 52 -2.157 4.218 -7.277 1.00 0.00 N ATOM 717 CA LYS A 52 -0.731 3.996 -7.395 1.00 0.00 C ATOM 718 C LYS A 52 -0.297 3.194 -6.191 1.00 0.00 C ATOM 719 O LYS A 52 -0.542 3.581 -5.048 1.00 0.00 O ATOM 720 CB LYS A 52 0.038 5.313 -7.518 1.00 0.00 C ATOM 721 CG LYS A 52 0.033 5.866 -8.934 1.00 0.00 C ATOM 722 CD LYS A 52 0.731 7.212 -9.028 1.00 0.00 C ATOM 723 CE LYS A 52 -0.111 8.331 -8.434 1.00 0.00 C ATOM 724 NZ LYS A 52 -1.411 8.492 -9.143 1.00 0.00 N ATOM 0 H LYS A 52 -2.424 4.794 -6.479 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.508 3.444 -8.308 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.400 6.049 -6.844 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.068 5.159 -7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.524 5.157 -9.601 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.996 5.968 -9.279 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.687 7.162 -8.507 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.948 7.436 -10.072 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.297 8.124 -7.380 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.446 9.267 -8.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.907 9.328 -8.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.238 8.614 -10.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.997 7.646 -8.991 1.00 0.00 H new ATOM 738 N TRP A 53 0.242 2.021 -6.452 1.00 0.00 N ATOM 739 CA TRP A 53 0.592 1.101 -5.389 1.00 0.00 C ATOM 740 C TRP A 53 2.002 0.534 -5.501 1.00 0.00 C ATOM 741 O TRP A 53 2.747 0.827 -6.438 1.00 0.00 O ATOM 742 CB TRP A 53 -0.408 -0.043 -5.439 1.00 0.00 C ATOM 743 CG TRP A 53 -0.322 -0.842 -6.695 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.648 -0.474 -7.972 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.159 -2.156 -6.768 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.394 -1.513 -8.833 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.106 -2.567 -8.108 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.631 -3.017 -5.800 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.524 -3.834 -8.503 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.045 -4.279 -6.180 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.989 -4.678 -7.526 1.00 0.00 C ATOM 0 H TRP A 53 0.447 1.682 -7.392 1.00 0.00 H new ATOM 0 HA TRP A 53 0.563 1.650 -4.448 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.242 -0.700 -4.585 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.416 0.359 -5.340 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -1.045 0.488 -8.259 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.550 -1.504 -9.841 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.676 -2.711 -4.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.484 -4.141 -9.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.416 -4.967 -5.434 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.319 -5.670 -7.797 1.00 0.00 H new ATOM 762 N GLY A 54 2.322 -0.310 -4.524 1.00 0.00 N ATOM 763 CA GLY A 54 3.597 -0.990 -4.450 1.00 0.00 C ATOM 764 C GLY A 54 3.541 -2.043 -3.363 1.00 0.00 C ATOM 765 O GLY A 54 2.774 -1.889 -2.422 1.00 0.00 O ATOM 0 H GLY A 54 1.691 -0.539 -3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.831 -1.453 -5.409 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.392 -0.275 -4.239 1.00 0.00 H new ATOM 769 N PHE A 55 4.308 -3.123 -3.482 1.00 0.00 N ATOM 770 CA PHE A 55 4.273 -4.188 -2.483 1.00 0.00 C ATOM 771 C PHE A 55 4.791 -3.736 -1.122 1.00 0.00 C ATOM 772 O PHE A 55 5.476 -2.719 -1.003 1.00 0.00 O ATOM 773 CB PHE A 55 5.067 -5.404 -2.957 1.00 0.00 C ATOM 774 CG PHE A 55 4.394 -6.193 -4.038 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.022 -6.332 -4.046 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.140 -6.841 -5.008 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.394 -7.099 -5.010 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.519 -7.602 -5.980 1.00 0.00 C ATOM 779 CZ PHE A 55 3.145 -7.737 -5.976 1.00 0.00 C ATOM 0 H PHE A 55 4.956 -3.284 -4.253 1.00 0.00 H new ATOM 0 HA PHE A 55 3.225 -4.460 -2.362 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.040 -5.071 -3.318 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.250 -6.059 -2.105 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.431 -5.836 -3.290 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.216 -6.751 -5.005 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.319 -7.198 -5.007 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.108 -8.091 -6.742 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.659 -8.341 -6.728 1.00 0.00 H new ATOM 789 N CYS A 56 4.456 -4.527 -0.104 1.00 0.00 N ATOM 790 CA CYS A 56 4.866 -4.273 1.273 1.00 0.00 C ATOM 791 C CYS A 56 6.358 -4.535 1.423 1.00 0.00 C ATOM 792 O CYS A 56 6.832 -5.612 1.065 1.00 0.00 O ATOM 793 CB CYS A 56 4.084 -5.194 2.217 1.00 0.00 C ATOM 794 SG CYS A 56 4.102 -4.673 3.960 1.00 0.00 S ATOM 0 H CYS A 56 3.889 -5.367 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 56 4.658 -3.233 1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.050 -5.249 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.496 -6.201 2.147 1.00 0.00 H new